(1S,5R)-3-methyl-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 850775
• 分子式: C18H23N3S
• 平均质量: 313.46032
• 单一同位素质量: 313.16126875
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1sc(nc1)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H23N3S/c1-20-10-14-7-8-16(12-20)21(11-14)13-17-9-19-18(22-17)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: DFXNJSUNBGPFOX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2966733
• LogD (pH = 7.4): 0.9496791
• Log P: 3.1478508
• 摩尔折射率: 102.5663 cm^3
• 极化性: 36.569187 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.13
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3